N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide

C19H31IN4O3 — CID 109382805

IUPACN-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(O)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-3-20-19(23(2)13-15-8-11-26-14-15)22-10-5-9-21-18(25)16-6-4-7-17(24)12-16;/h4,6-7,12,15,24H,3,5,8-11,13-14H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyWSBUGRVZSFIBIP-UHFFFAOYSA-N
MW490.39 g/mol
LogP2.06
Rot. Bonds8

About N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide

N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide (PubChem CID 109382805) has the molecular formula C19H31IN4O3 and a molecular weight of 490.39 g/mol. Its IUPAC name is N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
PubChem CID109382805
Molecular FormulaC19H31IN4O3
Molecular Weight490.39 g/mol
Exact Mass490.14
IUPAC NameN-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1cccc(O)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C19H30N4O3.HI/c1-3-20-19(23(2)13-15-8-11-26-14-15)22-10-5-9-21-18(25)16-6-4-7-17(24)12-16;/h4,6-7,12,15,24H,3,5,8-11,13-14H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyWSBUGRVZSFIBIP-UHFFFAOYSA-N
XLogP2.06
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.39
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-3-methylbenzamide
CID 109386823
3,4-dichloro-N-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]benzamide
CID 109386945
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
2-butyl-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383682
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-(3-phenoxypropyl)guanidine;hydroiodide
CID 109381993
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382759
3-ethyl-1-methyl-2-[4-(N-methylanilino)butyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384403
benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383513
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide (CID 109382805) is N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1cccc(O)c1)N(C)CC1CCOC1.I.
What is the InChIKey of N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
The InChIKey is WSBUGRVZSFIBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.HI/c1-3-20-19(23(2)13-15-8-11-26-14-15)22-10-5-9-21-18(25)16-6-4-7-17(24)12-16;/h4,6-7,12,15,24H,3,5,8-11,13-14H2,1-2H3,(H,20,22)(H,21,25);1H.
What are the key properties of N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide?
N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide has a molecular weight of 490.39 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]propyl]-3-hydroxybenzamide;hydroiodide is sourced from PubChem (CID 109382805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).